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Figure 7.
Figure 7. A: Space-filling model of the human
ILBP-cholyltaurine complex from restrained molecular dynamics
and energy minimization. The structure is shown as ribbon-tube
display of the backbone indicating secondary structure elements.
B: Bile acid-binding cavity buried in the inner core of the
human ILBP-cholyltaurine complex. The lipophilicity is mapped
onto the solvent-accessible surface using the program MOLCAD.
Z-clipping allows for a view into the interior, revealing the
lipophilic bile acid-binding cavity (brown) in comparison with
the outer ILBP surface. Blue areas indicate more polar outer
surface areas, whereas a small channel is present at the upper
left edge of the cavity. C: Detail about protein-ligand
interactions. Only the solvent-accessible surface of the ILBP
bile acid binding site is shown with lipophilicity mapped onto
it. Only amino acids involved in intermolecular NOE interactions
are displayed.
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